3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
5.2595 -0.6102 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 -2.6829 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5232 -0.8394 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 1.9068 -0.7394 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 0.4936 -0.4580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1843 0.2082 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 1.2546 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 2.6881 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 2.8166 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 0.0189 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 -1.1137 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 0.9656 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5119 -0.2094 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0144 -1.3915 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -0.3526 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 0.8332 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -1.4616 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 0.6205 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 -1.6741 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 -0.6332 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7781 -0.8375 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 -0.0663 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 3.2500 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8810 3.1330 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 2.6438 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 3.8464 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 0.7063 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 -0.9262 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 2.0905 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 -1.9271 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 1.7744 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 1.8105 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 -2.2790 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 1.4389 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6231 -2.6527 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 -3.2665 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6340 0.0473 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8502 -1.0348 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -1.7071 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0103 -0.0130 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
4.2 InChl
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1
4.3 InChlKey
LVVKXRQZSRUVPY-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 荷叶 |
Lotus leaf |
Folium Nelumbinis |
| 衡州乌药 |
Laurelleaf Snailseed |
Cocculus laurifolius |
| 苦杏仁 |
bitter Apricot seed |
Semen armeniacae amarum |
| 银不换 |
Barbate Cyclea |
Cyclea barbata |
7. 相关靶点
8. 相关疾病
